Table 3. Relaxations of the Interlayer Distance of the Top Two Layers Relative to the Bulk Interlayer Distance in %.
| Cu (%) | Ag (%) | Au (%) | Pt (%) | |
|---|---|---|---|---|
| exp. | –1.0,118,119 −0.7120 | –2.5,121 −0.5122 | 1.5123 | 1.1124 |
| MS-PBEl24 | –1.0 | –0.4 | 1.0 | 1.0 |
| MS-PBEl-rVV10 | 1.5 | 2.3 | 3.5 | 2.4 |
| MS-B86bl24 | –1.0 | –0.5 | 1.0 | 1.0 |
| MS-B86bl-rVV10 | 1.4 | 1.4 | 3.5 | 2.3 |
| MS-RPBEl24 | –1.6 | –0.5 | 1.2 | 1.1 |
| MS-RPBEl-rVV10 | 1.6 | 2.4 | 3.5 | 2.4 |
| B86SRP68-DF214 | –0.4 | –0.1 | 1.3 | 1.2 |
| PBEα57-DF213 | –0.414 | 0.014 | 1.514 | 0.813 |
| vdW-DF294 | 0.0 | 0.5 | 2.1 | 1.5 |